2-[4-[[(3R,5S)-4-hydroxyadamantane-1-carbonyl]amino]phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide

C30H29N5O3 — CID 11386630

IUPAC2-[4-[[(3R,5S)-4-hydroxyadamantane-1-carbonyl]amino]phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide
SMILESO=C(Nc1ccccn1)c1ccc2nc(-c3ccc(NC(=O)C45CC6C[C@H](C4)C(O)[C@@H](C6)C5)cc3)[nH]c2c1
InChIInChI=1S/C30H29N5O3/c36-26-20-11-17-12-21(26)16-30(14-17,15-20)29(38)32-22-7-4-18(5-8-22)27-33-23-9-6-19(13-24(23)34-27)28(37)35-25-3-1-2-10-31-25/h1-10,13,17,20-21,26,36H,11-12,14-16H2,(H,32,38)(H,33,34)(H,31,35,37)/t17?,20-,21+,26?,30?
InChIKeyCINMHWQNXVQKRT-NAUWKHCRSA-N
MW507.59 g/mol
LogP5.00
Rot. Bonds5

About 2-[4-[[(3R,5S)-4-hydroxyadamantane-1-carbonyl]amino]phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide

2-[4-[[(3R,5S)-4-hydroxyadamantane-1-carbonyl]amino]phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide (PubChem CID 11386630) has the molecular formula C30H29N5O3 and a molecular weight of 507.59 g/mol. Its IUPAC name is 2-[4-[[(3R,5S)-4-hydroxyadamantane-1-carbonyl]amino]phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-[[(3R,5S)-4-hydroxyadamantane-1-carbonyl]amino]phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide
PubChem CID11386630
Molecular FormulaC30H29N5O3
Molecular Weight507.59 g/mol
Exact Mass507.23
IUPAC Name2-[4-[[(3R,5S)-4-hydroxyadamantane-1-carbonyl]amino]phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide
SMILESO=C(Nc1ccccn1)c1ccc2nc(-c3ccc(NC(=O)C45CC6C[C@H](C4)C(O)[C@@H](C6)C5)cc3)[nH]c2c1
InChIInChI=1S/C30H29N5O3/c36-26-20-11-17-12-21(26)16-30(14-17,15-20)29(38)32-22-7-4-18(5-8-22)27-33-23-9-6-19(13-24(23)34-27)28(37)35-25-3-1-2-10-31-25/h1-10,13,17,20-21,26,36H,11-12,14-16H2,(H,32,38)(H,33,34)(H,31,35,37)/t17?,20-,21+,26?,30?
InChIKeyCINMHWQNXVQKRT-NAUWKHCRSA-N
XLogP5.00
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 55.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3R,5S)-4-hydroxyadamantane-1-carbonyl]amino]phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[4-[[(3R,5S)-4-hydroxyadamantane-1-carbonyl]amino]phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide (CID 11386630) is 2-[4-[[(3R,5S)-4-hydroxyadamantane-1-carbonyl]amino]phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[4-[[(3R,5S)-4-hydroxyadamantane-1-carbonyl]amino]phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[4-[[(3R,5S)-4-hydroxyadamantane-1-carbonyl]amino]phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide is O=C(Nc1ccccn1)c1ccc2nc(-c3ccc(NC(=O)C45CC6C[C@H](C4)C(O)[C@@H](C6)C5)cc3)[nH]c2c1.
What is the InChIKey of 2-[4-[[(3R,5S)-4-hydroxyadamantane-1-carbonyl]amino]phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide?
The InChIKey is CINMHWQNXVQKRT-NAUWKHCRSA-N. The full InChI is InChI=1S/C30H29N5O3/c36-26-20-11-17-12-21(26)16-30(14-17,15-20)29(38)32-22-7-4-18(5-8-22)27-33-23-9-6-19(13-24(23)34-27)28(37)35-25-3-1-2-10-31-25/h1-10,13,17,20-21,26,36H,11-12,14-16H2,(H,32,38)(H,33,34)(H,31,35,37)/t17?,20-,21+,26?,30?.
What are the key properties of 2-[4-[[(3R,5S)-4-hydroxyadamantane-1-carbonyl]amino]phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide?
2-[4-[[(3R,5S)-4-hydroxyadamantane-1-carbonyl]amino]phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide has a molecular weight of 507.59 g/mol, XLogP of 5.00, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3R,5S)-4-hydroxyadamantane-1-carbonyl]amino]phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 11386630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).